1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane

C15H15N3O3S3 — CID 157078608

IUPAC1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane
SMILESC=S=Nc1ccc(N=S=O)cc1.COCc1ccc(N=S=O)cc1
InChIInChI=1S/C8H9NO2S.C7H6N2OS2/c1-11-6-7-2-4-8(5-3-7)9-12-10;1-11-8-6-2-4-7(5-3-6)9-12-10/h2-5H,6H2,1H3;2-5H,1H2
InChIKeyADGOEXFIPICIMP-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.91
Rot. Bonds5

About 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane

1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane (PubChem CID 157078608) has the molecular formula C15H15N3O3S3 and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane.

Molecular Properties

Compound Name1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane
PubChem CID157078608
Molecular FormulaC15H15N3O3S3
Molecular Weight381.50 g/mol
Exact Mass381.03
IUPAC Name1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane
SMILESC=S=Nc1ccc(N=S=O)cc1.COCc1ccc(N=S=O)cc1
InChIInChI=1S/C8H9NO2S.C7H6N2OS2/c1-11-6-7-2-4-8(5-3-7)9-12-10;1-11-8-6-2-4-7(5-3-6)9-12-10/h2-5H,6H2,1H3;2-5H,1H2
InChIKeyADGOEXFIPICIMP-UHFFFAOYSA-N
XLogP3.91
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethyl)-3,5-bis(sulfinylamino)benzene
CID 88553341
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene;hydrochloride
CID 67583384
formaldehyde;methoxymethylbenzene;tungsten
CID 173357343
formaldehyde;1-(methoxymethyl)-4-phenylbenzene
CID 168878800
N'-[4-(methoxymethyl)phenyl]propanimidamide
CID 130496375
5-(methoxymethyl)-2-methylsulfonylpyridine
CID 168954994
lithium;hydride;methoxymethylbenzene
CID 174456658
azane;1-(methoxymethyl)-4-methylbenzene
CID 175555359
methane;1-(methoxymethyl)-4-methylbenzene
CID 158294039
[4-(methoxymethyl)phenoxy]methanone;rhenium
CID 155685310
[4-(methoxymethyl)phenyl]methanamine;dihydrochloride
CID 133054354

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane?
The IUPAC name of 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane (CID 157078608) is 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane.
What is the SMILES notation for 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane?
The canonical SMILES for 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane is C=S=Nc1ccc(N=S=O)cc1.COCc1ccc(N=S=O)cc1.
What is the InChIKey of 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane?
The InChIKey is ADGOEXFIPICIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S.C7H6N2OS2/c1-11-6-7-2-4-8(5-3-7)9-12-10;1-11-8-6-2-4-7(5-3-6)9-12-10/h2-5H,6H2,1H3;2-5H,1H2.
What are the key properties of 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane?
1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane has a molecular weight of 381.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-(sulfinylamino)benzene;methylidene-[4-(sulfinylamino)phenyl]imino-λ4-sulfane is sourced from PubChem (CID 157078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).